mp-19965/K4BaU3O12/harm

Harmonic properties

../../_images/fig_bandos_pr13414.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17784.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13414.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213051.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times22593.png

(a) Computation time